Based on the microscopic phase-field model, ordered domain interfaces formed between D022 （Ni3V） phases along [001] direction in Ni75AlxV25-x alloys were simulated, and the effects of atomic structure on the migrati...Based on the microscopic phase-field model, ordered domain interfaces formed between D022 （Ni3V） phases along [001] direction in Ni75AlxV25-x alloys were simulated, and the effects of atomic structure on the migration characteristic and solute segregation of interfaces were studied. It is found that the migration ability is related to the atomic structure of interfaces, and three kinds of interfaces can migrate except the interface （001）//（002） which has the characteristic of L12 （Ni3Al） structure. V atoms jump to the nearest neighbor site and substitute for Ni, and vice versa. Because of the site selectivity behaviors of jumping atoms, the number of jumping atoms during the migration is the least and the jumping distance of atoms is the shortest among all possible modes, and the atomic structures of interfaces are unchanged before and after the migration. The preferences and degree of segregation or depletion of alloy elements are also related to the atomic structure of interface.展开更多
The solvent selection methodology developed earlier by. Gani （tal. （Comp. Chem. Eng., 2005）has been extended to handle multi-step reaction systems. The solvent selection problem was formulated based on the methodol...The solvent selection methodology developed earlier by. Gani （tal. （Comp. Chem. Eng., 2005）has been extended to handle multi-step reaction systems. The solvent selection problem was formulated based on the methodology guidelines, and solved using ICAS software tool. A list with solvent candidates is generated so that it can be further investigated experimentally. Comments and clarifications from chemists have been incorporated into the problem forrnulations to clarify the role of the solvents in the chemistry and potential reactivity issues. Highly promising results were obtained, in accordance with. industrial process data.展开更多
基金National Natural Science Foundation of China (50671084 and 50875217)Natural Science Foundation of Shaanxi Province (2003E106, SJ08-ZT05)China Postdoctoral Science Foundation (20070420218)
基金Projects (50941020, 10902086, 50875217, 20903075) supported by the National Natural Science Foundation of ChinaProjects (SJ08-ZT05, SJ08-B14) supported by the Natural Science Foundation of Shaanxi Province, ChinaProject (CX200905) supported by the Doctorate Foundation of Northwestern Polytechnical University, China
文摘Based on the microscopic phase-field model, ordered domain interfaces formed between D022 （Ni3V） phases along [001] direction in Ni75AlxV25-x alloys were simulated, and the effects of atomic structure on the migration characteristic and solute segregation of interfaces were studied. It is found that the migration ability is related to the atomic structure of interfaces, and three kinds of interfaces can migrate except the interface （001）//（002） which has the characteristic of L12 （Ni3Al） structure. V atoms jump to the nearest neighbor site and substitute for Ni, and vice versa. Because of the site selectivity behaviors of jumping atoms, the number of jumping atoms during the migration is the least and the jumping distance of atoms is the shortest among all possible modes, and the atomic structures of interfaces are unchanged before and after the migration. The preferences and degree of segregation or depletion of alloy elements are also related to the atomic structure of interface.
基金PRISM FP6 Marie Curie Research Training Network (MRTN-CT-2004-512233)
文摘The solvent selection methodology developed earlier by. Gani （tal. （Comp. Chem. Eng., 2005）has been extended to handle multi-step reaction systems. The solvent selection problem was formulated based on the methodology guidelines, and solved using ICAS software tool. A list with solvent candidates is generated so that it can be further investigated experimentally. Comments and clarifications from chemists have been incorporated into the problem forrnulations to clarify the role of the solvents in the chemistry and potential reactivity issues. Highly promising results were obtained, in accordance with. industrial process data.
